feat: propertyFlash - more robust input handling (#962)

* fix: check that fraction belongs to current component
* feat: more robust handling of input components
* feat: SystemInterface.hasComponent
* chore: release 2.5.20

pom.xml

@@ -10,7 +10,7 @@
 	<version>${revision}${sha1}${changelist}</version>
 
 	<properties>
-		<revision>2.5.19</revision>
+		<revision>2.5.20</revision>
 		<project.build.sourceEncoding>UTF-8</project.build.sourceEncoding>
 		<project.reporting.outputEncoding>UTF-8</project.reporting.outputEncoding>
 		<sha1/>

pomJava21.xml

@@ -10,7 +10,7 @@
 	<version>${revision}${sha1}${changelist}</version>
 
 	<properties>
-		<revision>2.5.19</revision>
+		<revision>2.5.20</revision>
 		<project.build.sourceEncoding>UTF-8</project.build.sourceEncoding>
 		<project.reporting.outputEncoding>UTF-8</project.reporting.outputEncoding>
 		<sha1/>

pomJava8.xml

@@ -10,7 +10,7 @@
 	<version>${revision}${sha1}${changelist}-Java8</version>
 
 	<properties>
-		<revision>2.5.19</revision>
+		<revision>2.5.20</revision>
 		<project.build.sourceEncoding>UTF-8</project.build.sourceEncoding>
 		<project.reporting.outputEncoding>UTF-8</project.reporting.outputEncoding>
 		<sha1 />

src/main/java/neqsim/thermo/component/ComponentGeDuanSun.java

@@ -58,7 +58,6 @@ public double getGamma(PhaseInterface phase, int numberOfComponents, double temp
     }
   }
 
-
   /** {@inheritDoc} */
   @Override
   public double getGamma(PhaseInterface phase, int numberOfComponents, double temperature,

src/main/java/neqsim/thermo/phase/Phase.java

@@ -100,6 +100,8 @@ public Phase clone() {
   /**
    * <p>
    * addcomponent. Increase number of components and add moles to phase.
+   *
+   * NB! Does not actually add component to componentarray.
    * </p>
    *
    * @param name Name of component to add.

src/main/java/neqsim/thermo/phase/PhaseInterface.java

@@ -1904,12 +1904,10 @@ public default void setPhaseTypeName(String phaseTypeName) {
   public double getActivityCoefficientUnSymetric(int k);
 
   /**
-   * <p>
-   * hasComponent.
-   * </p>
+   * Verify if phase has a component.
    *
-   * @param name a {@link String} object
-   * @return a boolean
+   * @param name Name of component to look for.
+   * @return True if component is found.
    */
   public boolean hasComponent(String name);
 

src/main/java/neqsim/thermo/system/SystemInterface.java

@@ -1613,6 +1613,21 @@ public default int getPhaseNumberOfPhase(String phaseTypeName) {
    */
   public double getZ();
 
+  /**
+   * Verify if system has a component.
+   *
+   * @param name Name of component to look for.
+   * @return True if component is found.
+   */
+  public default boolean hasComponent(String name) {
+    for (String fluidComp : getComponentNames()) {
+      if (name == fluidComp) {
+        return true;
+      }
+    }
+    return false;
+  }
+
   /** {@inheritDoc} */
   @Override
   public int hashCode();

src/main/java/neqsim/thermodynamicOperations/ThermodynamicOperations.java

@@ -2,6 +2,7 @@
 
 import java.awt.BorderLayout;
 import java.awt.Container;
+import java.util.Arrays;
 import java.util.List;
 import javax.swing.JFrame;
 import javax.swing.JScrollPane;
@@ -1975,9 +1976,22 @@ public CalculationResult propertyFlash(List<Double> Spec1, List<Double> Spec2, i
     String[] calculationError = new String[Spec1.size()];
 
     Double[] sum = new Double[Spec1.size()];
+    String[] systemComponents = this.system.getComponentNames();
+    if (components != null) {
+      for (String inputCompName : components) {
+        if (!this.system.hasComponent(inputCompName)) {
+          for (int t = 0; t < Spec1.size(); t++) {
+            calculationError[t] = "Input component list does not match fluid component list.";
+          }
+        }
+      }
+    } else {
+      components = Arrays.asList(systemComponents);
+    }
 
     // Verify that sum of fractions equals 1/100, i.e., assume percentages
     boolean hasOnlineFractions = onlineFractions != null;
+
     if (hasOnlineFractions) {
       double range = 5;
       for (int t = 0; t < sum.length; t++) {
@@ -2044,24 +2058,18 @@ public CalculationResult propertyFlash(List<Double> Spec1, List<Double> Spec2, i
         }
 
         if (hasOnlineFractions) {
-          /*
-           * // New attempt:
-           *
-           * this.system.setEmptyFluid();
-           *
-           * // Components in system with no corresponding value in onlineFractions will be zero.
-           * for (int componentNumber = 0; componentNumber < onlineFractions .size();
-           * componentNumber++) { this.system.addComponent(componentNumber,
-           * onlineFractions.get(componentNumber).get(t).doubleValue()); }
-           *
-           * if (this.system.getTotalNumberOfMoles() < 1e-5) { this.system.setTotalNumberOfMoles(1);
-           * }
-           */
-
-          // Remaining fractions will be set to 0.0
+          // Assure that fraction is inserted for the correct component (in case of mismatch of
+          // component input and fluid component list)
           double[] fraction = new double[this.system.getNumberOfComponents()];
-          for (int comp = 0; comp < onlineFractions.size(); comp++) {
-            fraction[comp] = onlineFractions.get(comp).get(t).doubleValue();
+          // For all components defined in system
+          for (int compIndex = 0; compIndex < fraction.length; compIndex++) {
+            // Loop all input component names / fractions
+            for (int index = 0; index < components.size(); index++) {
+              if (systemComponents[compIndex] == components.get(index)) {
+                fraction[compIndex] = onlineFractions.get(index).get(t).doubleValue();
+                break;
+              }
+            }
           }
 
           this.system.setMolarComposition(fraction);

src/main/java/neqsim/util/database/NeqSimDataBase.java

@@ -394,17 +394,15 @@ public static String[] getComponentNames() {
   }
 
   /**
-   * <p>
-   * hasComponent.
-   * </p>
+   * Verify if database has a component.
    *
-   * @param compName a {@link java.lang.String} object
-   * @return a boolean
+   * @param name Name of component to look for.
+   * @return True if component is found.
    */
-  public static boolean hasComponent(String compName) {
+  public static boolean hasComponent(String name) {
     try (neqsim.util.database.NeqSimDataBase database = new neqsim.util.database.NeqSimDataBase();
         java.sql.ResultSet dataSet =
-            database.getResultSet("select count(*) from comp WHERE NAME='" + compName + "'")) {
+            database.getResultSet("select count(*) from comp WHERE NAME='" + name + "'")) {
       dataSet.next();
       int size = dataSet.getInt(1);
       if (size == 0) {

src/main/java/neqsim/util/exception/InvalidInputException.java

@@ -22,7 +22,9 @@ public InvalidInputException(String msg) {
   }
 
   /**
-   * Constructs an <code>InvalidInputException</code> with a default message.
+   * Constructs an <code>InvalidInputException</code> with a default message like:
+   *
+   * Input " + inputName + " was invalid.
    *
    * @param className Class that exception is raised from
    * @param methodName Method that exception is raised from
@@ -33,7 +35,9 @@ public InvalidInputException(String className, String methodName, String inputNa
   }
 
   /**
-   * Constructs an <code>InvalidInputException</code> with the specified detail message.
+   * Constructs an <code>InvalidInputException</code> with a message like:
+   *
+   * "Input " + inputName + " " + msg
    *
    * @param className Class that exception is raised from
    * @param methodName Method that exception is raised from

src/test/java/neqsim/thermodynamicOperations/ThermodynamicOperationsTest.java

@@ -270,6 +270,53 @@ void testpropertyFlashOnlineSingle() {
     Assertions.assertEquals(len, s.fluidProperties.length);
   }
 
+  @Test
+  void testpropertyFlashOnlineTooFewInputComponents() {
+    String[] components = {"nitrogen", "oxygen"};
+    double[] fractions = {0.79, 0.21};
+    int len = 10;
+    List<List<Double>> onlineFractions = createDummyRequest(fractions, len);
+
+    Double[] pressure = {1.0, 1.5, 2.0, 2.5, 3.0, 4.0, 4.0, 3.5, 3.0, 2.5};
+    Double[] temperature = {301.0, 301.5, 302.0, 302.5, 303.0, 304.0, 304.0, 303.5, 303.0, 302.5};
+
+    SystemInterface fluid = new SystemSrkEos(298, 1.0);
+    // Add extra component C1
+    fluid.addComponent("C1");
+    fluid.addComponents(components);
+    // Add extra component iC4
+    fluid.addComponent("iC4");
+
+    ThermodynamicOperations ops = new ThermodynamicOperations(fluid);
+    CalculationResult s = ops.propertyFlash(Arrays.asList(pressure), Arrays.asList(temperature), 1,
+        Arrays.asList(components), onlineFractions);
+    Assertions.assertEquals(len, s.fluidProperties.length);
+    Assertions.assertNull(s.calculationError[0]);
+  }
+
+  @Test
+  void testPropertyFlashTooManyInputComponents() {
+    int len = 10;
+    String[] components_too_many = {"nitrogen", "oxygen", "water"};
+    double[] fractions_to_many = {0.79, 0.21, 0.01};
+
+    Double[] pressure = {1.0, 1.5, 2.0, 2.5, 3.0, 4.0, 4.0, 3.5, 3.0, 2.5};
+    Double[] temperature = {301.0, 301.5, 302.0, 302.5, 303.0, 304.0, 304.0, 303.5, 303.0, 302.5};
+
+    List<List<Double>> onlineFractions_too_many = createDummyRequest(fractions_to_many, len);
+    SystemInterface fluid = new SystemSrkEos(298, 1.0);
+
+    // Add only two components to fluid
+    String[] components = {"nitrogen", "oxygen"};
+    fluid.addComponents(components);
+    ThermodynamicOperations ops = new ThermodynamicOperations(fluid);
+    CalculationResult s = ops.propertyFlash(Arrays.asList(pressure), Arrays.asList(temperature), 1,
+        Arrays.asList(components_too_many), onlineFractions_too_many);
+    Assertions.assertEquals(len, s.fluidProperties.length);
+    Assertions.assertEquals("Input component list does not match fluid component list.",
+        s.calculationError[0]);
+  }
+
   @Disabled
   @Test
   @SuppressWarnings("unchecked")